[QE-users] Pseudopotentials - Is this RRKJUS or TM?

[Giuseppe Mattioli]

Dear Dan
If I remember well, the rrkj ultrasoft pseudization is built on a  
preliminary norm-conserving pseudization, which can be rrkj (tm=false)  
or troullier-martins (tm=true). The pp type is enforced by  
pseudotype=2 (NC) or pseudotype=3 (US or PAW)
HTH
Giuseppe

Dan Gil <dan.gil9973 at gmail.com> ha scritto:

> Dear QE Users,
>
> I am using Si.pbe-n-rrkjus_psl.1.0.0.UPF pseudopotential available on the
> QE website. The filename suggests that it used RRKJUS to generate the
> pseudopotential, but the contents of the file (it says "Pseudization used:
> troullier-martins") suggests that it used TM instead.
>
> Sorry if I am missing something very basic and obvious, but from reading
> some guides I was under the impression that RRKJUS and TM were mutually
> exclusive. Where does this pseudopotential belong?
>
> Best Regards,
>
> Dan Gil
> PhD Candidate
> Department of Chemical and Biomolecular Engineering
> Case Western Reserve University



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>